1-ethyl-4-(2-oxo-2-{3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazine-2,3-dione

• ChemBase编号: 637736
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CC(CN2C(=O)CCC2)CCC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCCC(C1)CN1CCCC1=O
• InChI: InChI=1S/C18H28N4O4/c1-2-19-9-10-22(18(26)17(19)25)13-16(24)21-7-3-5-14(12-21)11-20-8-4-6-15(20)23/h14H,2-13H2,1H3
• InChIKey: FEBDJDSEMMPRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(2-oxo-2-{3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-(2-oxo-2-{3-[(2-oxopyrrolidin-1-yl)methyl]piperidin-1-yl}ethyl)piperazine-2,3-dione
• 别名: 1-ethyl-4-(2-oxo-2-{3-[(2-oxo-1-pyrrolidinyl)methyl]-1-piperidinyl}ethyl)-2,3-piperazinedione

理论计算性质

JChem

• Acid pKa: 18.455446
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6963959
• LogD (pH = 7.4): -1.6963958
• Log P: -1.6963958
• 摩尔折射率: 95.4864 cm^3
• 极化性: 36.626705 Å^3
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.17
• 极化表面积: 81.24 Å^2
• 可自由旋转的化学键: 5